CID 86812472

Methyl 4-isocyanatobicyclo[2.2.2]octane-1-carboxylate

Structural Information

Molecular Formula
C11H15NO3
SMILES
COC(=O)C12CCC(CC1)(CC2)N=C=O
InChI
InChI=1S/C11H15NO3/c1-15-9(14)10-2-5-11(6-3-10,7-4-10)12-8-13/h2-7H2,1H3
InChIKey
ZAYSEYYGBGGDJH-UHFFFAOYSA-N
Compound name
methyl 4-isocyanatobicyclo[2.2.2]octane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

209.1052 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.11248 146.9
[M+Na]+ 232.09442 154.8
[M+NH4]+ 227.13902 159.0
[M+K]+ 248.06836 144.8
[M-H]- 208.09792 144.5
[M+Na-2H]- 230.07987 147.3
[M]+ 209.10465 147.3
[M]- 209.10575 147.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe